REMARK Name = BDB041752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.330 -0.848 -0.859 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.192 -0.208 0.243 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.553 -0.940 0.361 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.582 -0.286 0.570 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.549 -2.350 0.327 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.361 -2.982 -0.097 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.025 -4.335 -0.136 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.677 -4.480 -0.168 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.214 -3.298 -0.588 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.225 -3.203 -0.951 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.236 -2.313 -0.568 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.142 0.675 -0.141 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.869 0.113 0.045 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.057 -0.264 -1.040 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.553 -0.058 -2.336 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.813 0.505 -2.533 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.601 0.875 -1.441 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.113 1.458 1.269 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.835 1.047 1.027 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.270 1.108 1.869 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.394 1.975 2.351 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.482 -0.013 -0.093 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.194 1.249 0.271 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.895 2.520 -0.142 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.989 2.335 -1.118 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 7.569 3.645 -1.498 0.00 0.00 +0.086 C ATOM 27 C LIG 1 8.652 3.471 -0.426 0.00 0.00 +0.031 C ATOM 28 C LIG 1 8.257 1.988 -0.430 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 29 ATOM 29 C LIG 1 -2.824 -5.497 -0.294 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.012 -5.454 -1.030 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.771 -6.614 -1.200 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.335 -7.822 -0.656 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.129 -7.878 0.041 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.365 -6.722 0.211 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.457 1.220 0.009 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.356 1.427 -0.412 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.934 2.181 0.850 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.127 1.938 1.740 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.430 3.571 0.653 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -2.393 4.454 1.742 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -2.842 5.778 1.608 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -3.333 6.204 0.364 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.356 5.333 -0.727 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.902 4.020 -0.586 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -2.822 6.708 2.796 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -2.932 8.022 2.452 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.844 6.462 3.661 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.677 6.612 3.527 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -4.686 -3.008 0.977 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.993 -2.914 0.198 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 10